[(2R,3E)-3,7-dimethyl-2-[2-[(2S)-2-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]octa-3,6-dienyl] acetate

Details

• Internal ID: c8092ece-f320-4985-8cc7-789266617764
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2R,3E)-3,7-dimethyl-2-[2-[(2S)-2-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]octa-3,6-dienyl] acetate
• SMILES (Canonical): CC(=CCCC1(CO1)CCC(COC(=O)C)C(=CCC=C(C)C)C)C
• SMILES (Isomeric): CC(=CCC[C@@]1(CO1)CC[C@@H](COC(=O)C)/C(=C/CC=C(C)C)/C)C
• InChI: InChI=1S/C22H36O3/c1-17(2)9-7-11-19(5)21(15-24-20(6)23)12-14-22(16-25-22)13-8-10-18(3)4/h9-11,21H,7-8,12-16H2,1-6H3/b19-11+/t21-,22-/m0/s1
• InChI Key: XJNUKSFBWBMNNB-ABFAUWDUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₃
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.26644501 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.76
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9790	97.90%
Caco-2	+	0.6909	69.09%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7880	78.80%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9066	90.66%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9449	94.49%
P-glycoprotein inhibitior	-	0.5069	50.69%
P-glycoprotein substrate	-	0.8573	85.73%
CYP3A4 substrate	+	0.5566	55.66%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8748	87.48%
CYP3A4 inhibition	-	0.9465	94.65%
CYP2C9 inhibition	-	0.6837	68.37%
CYP2C19 inhibition	-	0.6185	61.85%
CYP2D6 inhibition	-	0.9088	90.88%
CYP1A2 inhibition	-	0.6450	64.50%
CYP2C8 inhibition	-	0.9199	91.99%
CYP inhibitory promiscuity	-	0.7581	75.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7328	73.28%
Carcinogenicity (trinary)	Non-required	0.5628	56.28%
Eye corrosion	-	0.8543	85.43%
Eye irritation	-	0.7793	77.93%
Skin irritation	-	0.6916	69.16%
Skin corrosion	-	0.9551	95.51%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8170	81.70%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.5458	54.58%
skin sensitisation	+	0.7472	74.72%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.6215	62.15%
Acute Oral Toxicity (c)	III	0.5506	55.06%
Estrogen receptor binding	-	0.4811	48.11%
Androgen receptor binding	-	0.7671	76.71%
Thyroid receptor binding	+	0.5210	52.10%
Glucocorticoid receptor binding	+	0.6512	65.12%
Aromatase binding	+	0.5668	56.68%
PPAR gamma	+	0.6371	63.71%
Honey bee toxicity	-	0.8521	85.21%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9040	90.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.83%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.15%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.19%	94.73%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.01%	89.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.12%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.13%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.51%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.98%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.51%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162901074
• LOTUS: LTS0253025
• wikiData: Q105329079